element(s):
['Fe']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
3
Parameter values for parameter set 0:
['3.7691']
Parameter values for parameter set 1:
['3.449']
Parameter values for parameter set 2:
['3.6011']
model name:
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.7691, 0, 0], [0, 3.7691, 0], [0, 0, 3.7691]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:59:53      -15.397349        1.0998
BFGS:    1 16:59:53      -15.446622        0.9900
BFGS:    2 16:59:53      -15.566757        0.6016
BFGS:    3 16:59:53      -15.623834        0.1479
BFGS:    4 16:59:53      -15.627106        0.0155
BFGS:    5 16:59:53      -15.627141        0.0003
BFGS:    6 16:59:53      -15.627141        0.0000
BFGS:    7 16:59:53      -15.627141        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.0519511683018234e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [4.69147194e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.646125214262465, 8.82042389604878e-33, 2.180694242606311e-33], [1.0341481912781763e-33, 3.646125214262465, 1.0877103379932464e-17], [-1.9370864144194287e-33, 1.0877103379932465e-17, 3.646125214262465]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.05195117e-12 -3.05195117e-12 -3.05195117e-12  2.28483241e-29
 -3.86318993e-35  9.53951062e-53]
energy per atom =  -3.9067853084766666
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.449, 0, 0], [0, 3.449, 0], [0, 0, 3.449]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:59:54      -14.930704        2.2820
BFGS:    1 16:59:54      -15.131301        1.8262
BFGS:    2 16:59:54      -15.356969        1.1960
BFGS:    3 16:59:54      -15.497932        0.9369
BFGS:    4 16:59:54      -15.598796        0.4193
BFGS:    5 16:59:54      -15.626749        0.0475
BFGS:    6 16:59:54      -15.627140        0.0029
BFGS:    7 16:59:54      -15.627141        0.0000
BFGS:    8 16:59:54      -15.627141        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.468978272316378e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 8.45140452e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 8.45140452e-34]]
cellpar =  Cell([[3.646125213287843, -1.3773774990650065e-33, 4.037657779589997e-34], [-2.9527526320999112e-33, 3.646125213287843, 1.8040969219182703e-17], [-7.070496924362514e-33, 1.804096921918272e-17, 3.646125213287843]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.46897827e-10 -8.46897827e-10 -8.46897827e-10  5.31781236e-26
  3.09055194e-34  3.52591713e-51]
energy per atom =  -3.9067853084766853
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:59:55      -15.590433        0.5010
BFGS:    1 16:59:55      -15.600372        0.4250
BFGS:    2 16:59:56      -15.627026        0.0269
BFGS:    3 16:59:56      -15.627141        0.0016
BFGS:    4 16:59:56      -15.627141        0.0000
BFGS:    5 16:59:56      -15.627141        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2923735426238383e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.11285113e-34]]
cellpar =  Cell([[3.6461252141167244, -5.974305857510093e-35, 1.386195216312967e-32], [5.634426965455491e-33, 3.6461252141167244, 7.892161322395265e-18], [-1.8001184844090623e-32, 7.892161322395278e-18, 3.6461252141167244]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.29237354e-10 -1.29237354e-10 -1.29237354e-10  4.65573179e-26
 -1.00442938e-33  4.61314596e-50]
energy per atom =  -3.9067853084766644
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0